Cooperative effects and strengths of hydrogen bonds in open-chain cis-triaziridine clusters (n=2-8): A DFT

DFT/B3LYP, natural bond orbital (NBO) and Bader's theory of atoms in molecules (AIM) are employed to investigate structural, dielectric and vibrational properties of the cis-triazidine clusters up to eight molecules and their strengths of N...H H-bonds and nonadditive interaction energies. Investigation revealed that cooperative phenomenon is pervasive in the clusters, as reflected in changes in N...H lengths, N-H stretching frequencies and intensities, dipole moments and charge transfers with increasing cluster size.